Information card for entry 1502800

Structure parameters

• Formula: C18 H20 N2 O8 S3
• Calculated formula: C18 H20 N2 O8 S3
• SMILES: S1[C@@H]2C(=O)[C@@H]3C[C@]41N(C(=O)[C@@]15SS[C@H]6[C@H](O)[C@@H](N1C4=O)[C@H](C(=O)C6)C5)[C@@H]3[C@@H](O)[C@@H]2O.O
• Title of publication: Thiodiketopiperazines produced by the endophytic fungus Epicoccum nigrum.
• Authors of publication: Wang, Jia-Ming; Ding, Guang-Zhi; Fang, Lei; Dai, Jun-Gui; Yu, Shi-Shan; Wang, Ying-Hong; Chen, Xiao-Guang; Ma, Shuang-Gang; Qu, Jing; Xu, Song; Du, Dan
• Journal of publication: Journal of natural products
• Year of publication: 2010
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 1240 - 1249
• a: 6.5869 ± 0.0013 Å
• b: 8.1866 ± 0.0016 Å
• c: 17.513 ± 0.004 Å
• α: 90°
• β: 95.2 ± 0.03°
• γ: 90°
• Cell volume: 940.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No